ethyl 2-[7-methoxy-4-(1-methylindol-3-yl)-3-nitro-3,4-dihydro-2H-chromen-2-yl]acetate

C23H24N2O6 — CID 102201824

IUPACethyl 2-[7-methoxy-4-(1-methylindol-3-yl)-3-nitro-3,4-dihydro-2H-chromen-2-yl]acetate
SMILESCCOC(=O)CC1Oc2cc(OC)ccc2C(c2cn(C)c3ccccc23)C1[N+](=O)[O-]
InChIInChI=1S/C23H24N2O6/c1-4-30-21(26)12-20-23(25(27)28)22(16-10-9-14(29-3)11-19(16)31-20)17-13-24(2)18-8-6-5-7-15(17)18/h5-11,13,20,22-23H,4,12H2,1-3H3
InChIKeyNPDLZMZLNQMSHA-UHFFFAOYSA-N
MW424.45 g/mol
LogP3.68
Rot. Bonds6

About ethyl 2-[7-methoxy-4-(1-methylindol-3-yl)-3-nitro-3,4-dihydro-2H-chromen-2-yl]acetate

ethyl 2-[7-methoxy-4-(1-methylindol-3-yl)-3-nitro-3,4-dihydro-2H-chromen-2-yl]acetate (PubChem CID 102201824) has the molecular formula C23H24N2O6 and a molecular weight of 424.45 g/mol. Its IUPAC name is ethyl 2-[7-methoxy-4-(1-methylindol-3-yl)-3-nitro-3,4-dihydro-2H-chromen-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[7-methoxy-4-(1-methylindol-3-yl)-3-nitro-3,4-dihydro-2H-chromen-2-yl]acetate
PubChem CID102201824
Molecular FormulaC23H24N2O6
Molecular Weight424.45 g/mol
Exact Mass424.16
IUPAC Nameethyl 2-[7-methoxy-4-(1-methylindol-3-yl)-3-nitro-3,4-dihydro-2H-chromen-2-yl]acetate
SMILESCCOC(=O)CC1Oc2cc(OC)ccc2C(c2cn(C)c3ccccc23)C1[N+](=O)[O-]
InChIInChI=1S/C23H24N2O6/c1-4-30-21(26)12-20-23(25(27)28)22(16-10-9-14(29-3)11-19(16)31-20)17-13-24(2)18-8-6-5-7-15(17)18/h5-11,13,20,22-23H,4,12H2,1-3H3
InChIKeyNPDLZMZLNQMSHA-UHFFFAOYSA-N
XLogP3.68
TPSA92.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-methoxy-4-(1-methylindol-3-yl)-3-nitro-3,4-dihydro-2H-chromen-2-yl]acetate?
The IUPAC name of ethyl 2-[7-methoxy-4-(1-methylindol-3-yl)-3-nitro-3,4-dihydro-2H-chromen-2-yl]acetate (CID 102201824) is ethyl 2-[7-methoxy-4-(1-methylindol-3-yl)-3-nitro-3,4-dihydro-2H-chromen-2-yl]acetate.
What is the SMILES notation for ethyl 2-[7-methoxy-4-(1-methylindol-3-yl)-3-nitro-3,4-dihydro-2H-chromen-2-yl]acetate?
The canonical SMILES for ethyl 2-[7-methoxy-4-(1-methylindol-3-yl)-3-nitro-3,4-dihydro-2H-chromen-2-yl]acetate is CCOC(=O)CC1Oc2cc(OC)ccc2C(c2cn(C)c3ccccc23)C1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[7-methoxy-4-(1-methylindol-3-yl)-3-nitro-3,4-dihydro-2H-chromen-2-yl]acetate?
The InChIKey is NPDLZMZLNQMSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O6/c1-4-30-21(26)12-20-23(25(27)28)22(16-10-9-14(29-3)11-19(16)31-20)17-13-24(2)18-8-6-5-7-15(17)18/h5-11,13,20,22-23H,4,12H2,1-3H3.
What are the key properties of ethyl 2-[7-methoxy-4-(1-methylindol-3-yl)-3-nitro-3,4-dihydro-2H-chromen-2-yl]acetate?
ethyl 2-[7-methoxy-4-(1-methylindol-3-yl)-3-nitro-3,4-dihydro-2H-chromen-2-yl]acetate has a molecular weight of 424.45 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-methoxy-4-(1-methylindol-3-yl)-3-nitro-3,4-dihydro-2H-chromen-2-yl]acetate is sourced from PubChem (CID 102201824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).